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Rb2P2OsRh

Alexandria ALEX

Alex-ID: agm044873975 · Space group: Ibam (#72)

Basic Information

Formula
Rb2P2OsRh
Alex-ID
agm044873975
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
359.78
ų
Cell a
5.7078
Å
Cell b
5.7064
Å
Cell c
11.7277
Å
α angle
103.75
°
β angle
103.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2P2OsRh
Rb
4.00 · 33.3%
P
4.00 · 33.3%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5395
eV/atom
Corrected total energy
-69.1458
eV
Raw total energy
-69.1458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.0996
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

Rb(PRh)2 RbPOs Rb

Computed at

2024-12-04 08:02:00

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044873975).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm044873975
data_agm044873975
_cell_length_a     5.70776
_cell_length_b     5.70640
_cell_length_c     11.72774
_cell_angle_alpha  103.74516
_cell_angle_beta   103.73692
_cell_angle_gamma  89.99888
_cell_volume       359.78484
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.85941 0.10405 0.71143 1.00000
  Rb2 Rb 0.14059 0.89595 0.28857 1.00000
  Rb3 Rb 0.64058 0.38536 0.28860 1.00000
  Rb4 Rb 0.35942 0.61464 0.71140 1.00000
  P1 P 0.94617 0.68623 0.88970 1.00000
  P2 P 0.44617 0.20604 0.88972 1.00000
  P3 P 0.55383 0.79396 0.11028 1.00000
  P4 P 0.05383 0.31377 0.11030 1.00000
  Os1 Os 0.74999 0.49997 1.00000 1.00000
  Os2 Os 0.25001 0.50003 0.00000 1.00000
  Rh1 Rh 0.75002 0.99999 1.00000 1.00000
  Rh2 Rh 0.24998 0.00001 0.00000 1.00000
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